return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2CH2NH2 (diaminomethane) 1A1 C2V

1910171554
InChI=1S/CH6N2/c2-1-3/h1-3H2 INChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N

MP2/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5537   0.0000 0.5537 0.0000
N2 0.0000 1.2572 -0.1835   1.2572 -0.1835 0.0000
N3 0.0000 -1.2572 -0.1835   -1.2572 -0.1835 0.0000
H4 0.8756 0.0000 1.2000   0.0000 1.2000 0.8756
H5 -0.8756 0.0000 1.2000   0.0000 1.2000 -0.8756
H6 0.8107 1.3031 -0.7884   1.3031 -0.7884 0.8107
H7 -0.8107 1.3031 -0.7884   1.3031 -0.7884 -0.8107
H8 -0.8107 -1.3031 -0.7884   -1.3031 -0.7884 -0.8107
H9 0.8107 -1.3031 -0.7884   -1.3031 -0.7884 0.8107
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C1 1.4574 1.4574 1.0883 1.0883 2.0388 2.0388 2.0388 2.0388
N2 1.4574 2.5144 2.0643 2.0643 1.0126 1.0126 2.7528 2.7528
N3 1.4574 2.5144 2.0643 2.0643 2.7528 2.7528 1.0126 1.0126
H4 1.0883 2.0643 2.0643 1.7512 2.3782 2.9147 2.9147 2.3782
H5 1.0883 2.0643 2.0643 1.7512 2.9147 2.3782 2.3782 2.9147
H6 2.0388 1.0126 2.7528 2.3782 2.9147 1.6215 3.0694 2.6061
H7 2.0388 1.0126 2.7528 2.9147 2.3782 1.6215 2.6061 3.0694
H8 2.0388 2.7528 1.0126 2.9147 2.3782 3.0694 2.6061 1.6215
H9 2.0388 2.7528 1.0126 2.3782 2.9147 2.6061 3.0694 1.6215
Maximum atom distance is 3.0694Å between atoms H6 and H8.
picture of diaminomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 N3 119.226
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 109.952 C1 N2 H7 109.952
C1 N3 H8 109.952 C1 N3 H9 109.952
N2 C1 H4 107.481 N2 C1 H5 107.481
N3 C1 H4 107.481 N3 C1 H5 107.481
H4 C1 H5 107.142 H6 N2 H7 106.389
H8 N3 H9 106.389

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.